Information card for entry 7061370

Structure parameters

• Formula: C26 H30 B N O6 S2
• Calculated formula: C26 H30 B N O6 S2
• Title of publication: Meso bromination and derivatization of synthetic bacteriochlorins
• Authors of publication: Jing, Haoyu; Liu, Sijia; Jiang, Jianbing; Tran, Vy-Phuong; Rong, Jie; Wang, Pengzhi; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• a: 13.1157 ± 0.0003 Å
• b: 13.2742 ± 0.0004 Å
• c: 29.9769 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5219 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No